N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide

C25H18N6O3S — CID 2084086

IUPACN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide
SMILESO=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H18N6O3S/c32-23(17-11-13-20(14-12-17)34-19-9-5-2-6-10-19)28-25(35)29-30-16-26-22-21(24(30)33)15-27-31(22)18-7-3-1-4-8-18/h1-16H,(H2,28,29,32,35)
InChIKeyAGSYKVMMRWFWPT-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.63
Rot. Bonds5

About N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide

N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide (PubChem CID 2084086) has the molecular formula C25H18N6O3S and a molecular weight of 482.53 g/mol. Its IUPAC name is N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide.

Molecular Properties

Compound NameN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide
PubChem CID2084086
Molecular FormulaC25H18N6O3S
Molecular Weight482.53 g/mol
Exact Mass482.12
IUPAC NameN-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide
SMILESO=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H18N6O3S/c32-23(17-11-13-20(14-12-17)34-19-9-5-2-6-10-19)28-25(35)29-30-16-26-22-21(24(30)33)15-27-31(22)18-7-3-1-4-8-18/h1-16H,(H2,28,29,32,35)
InChIKeyAGSYKVMMRWFWPT-UHFFFAOYSA-N
XLogP3.63
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide?
The IUPAC name of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide (CID 2084086) is N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide.
What is the SMILES notation for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide?
The canonical SMILES for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide is O=C(NC(=S)Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide?
The InChIKey is AGSYKVMMRWFWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N6O3S/c32-23(17-11-13-20(14-12-17)34-19-9-5-2-6-10-19)28-25(35)29-30-16-26-22-21(24(30)33)15-27-31(22)18-7-3-1-4-8-18/h1-16H,(H2,28,29,32,35).
What are the key properties of N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide?
N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide has a molecular weight of 482.53 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)carbamothioyl]-4-phenoxybenzamide is sourced from PubChem (CID 2084086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).